Natural Product: ENC001510

NPs Basic Information

Download MOL File
Name
4-Chlorophenoxyacetate
Molecular Formula C8H6ClO3-
IUPAC Name*
2-(4-chlorophenoxy)acetate
SMILES
C1=CC(=CC=C1OCC(=O)[O-])Cl
InChI
InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/p-1
InChIKey
SODPIMGUZLOIPE-UHFFFAOYSA-M
Synonyms
4-Chlorophenoxyacetate; (4-chlorophenoxy)acetate; 2-(4-chlorophenoxy)acetate; CHEBI:28739; DTXSID501265620; Acetic acid, 2-(4-chlorophenoxy)-, ion(1-); Q27103874; 13673-91-1
CAS 13673-91-1
PubChem CID 3794534
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Phenoxyacetic acid deriva
          • Direct Parent: Chlorophenoxyacetates

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 185.58 ALogp: 2.9
HBD: 0 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 49.4 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.702

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.728 MDCK Permeability: 0.00003620
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.335 Plasma Protein Binding (PPB): 95.17%
Volume Distribution (VD): 0.175 Fu: 3.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.096 CYP1A2-substrate: 0.212
CYP2C19-inhibitor: 0.048 CYP2C19-substrate: 0.101
CYP2C9-inhibitor: 0.041 CYP2C9-substrate: 0.929
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.241
CYP3A4-inhibitor: 0.005 CYP3A4-substrate: 0.153

ADMET: Excretion

Clearance (CL): 5.21 Half-life (T1/2): 0.886

ADMET: Toxicity

hERG Blockers: 0.035 Human Hepatotoxicity (H-HT): 0.21
Drug-inuced Liver Injury (DILI): 0.946 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.161 Maximum Recommended Daily Dose: 0.011
Skin Sensitization: 0.204 Carcinogencity: 0.42
Eye Corrosion: 0.308 Eye Irritation: 0.952
Respiratory Toxicity: 0.093
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.